69778896
  -OEChem-04182422133D

 32 33  0     0  0  0  0  0  0999 V2000
    0.7566    1.6887    1.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -1.2633    0.6789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945    2.5949   -0.2842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602    0.2105    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400   -0.7608   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230   -0.0142    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -0.5034   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052   -2.1848   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940   -0.4507    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301    0.2107   -1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405    1.5518    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582    0.4692   -1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723   -0.6625    1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0082   -0.0011   -1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793   -0.4377   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    0.6749   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -1.0348    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911   -0.0874   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -2.8763    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040   -2.4627   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -2.3481   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563   -0.6302    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    0.5462   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    1.0517   -1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4947   -1.0025    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588    0.1728   -2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7523   -0.6029   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082    1.4248   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834   -1.6553    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6627    0.0550    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770    2.4645   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    3.5497   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2 17  2  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  2  3  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69778896

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
13
11
10
4
9
2
6
8
1
12
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.15
11 0.62
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.16
18 -0.15
2 -0.62
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.8
30 0.15
31 0.37
32 0.37
4 -0.01
5 -0.17
6 0.03
7 0.34
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
1 8 hydrophobe
6 2 7 12 16 17 18 rings
6 6 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0428BDD000000003

> <PUBCHEM_MMFF94_ENERGY>
64.6116

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18187359922131174505
11132069 177 17917706898827160014
11370993 70 16877941646051286427
12236239 1 17346882260724238783
13140716 1 18128813234270711514
13760787 5 18412265038388031846
14787075 74 17968947516446974530
14993402 34 18130788983640688487
15375462 189 18413387639775984266
15527383 91 18343588447565393673
15848702 151 16559037077512256236
16752209 62 18341050710039973052
16945 1 17775004587440438719
1813 80 17989216944485379828
18186145 218 17917705837848814491
18222031 100 17775279473768395493
19026448 4 16950284013600463422
200 152 18259983751899164014
20028762 73 17559393767945073239
20645477 70 18040432153358109410
21421861 104 17828206497849939307
23175994 123 18334862705748661397
23402539 116 17989487394707802942
23419403 2 16457911544057132643
23493267 7 17676196940845931857
23557571 272 17560805377544020620
23559900 14 17531520997655739026
26918003 58 17822008705370084650
2748010 2 17983009243573788082
312423 11 18267034851602263462
5104073 3 17530964670062087265
537710 114 18411422821308505716
69090 78 16153428367433400651
7495541 125 18115315608506743667
9709674 26 17168152229886431843

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
8.61
1.71
1.21
0.35
0.48
-0.06
-1.6
0.38
-0.48
-0.11
0.46
0.09
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
763.49

> <PUBCHEM_SHAPE_VOLUME>
194.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$